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BDBM50602864

E3L062511

Internal ID: BDB062511

Activity data available Local docking-ready structure

Dock with Q09472 Dock with Q92793 Dock with Q96SW2

Structure

/e3_file/ligand_db/generated/BDB062511/BDB062511.sdf

Basic Properties

Compound ID

E3L062511

Internal ID

BDB062511

Molecular formula

C30H32F2N4O3

Molecular weight

534.607000

Exact mass

534.244247

XLogP

6.9746

TPSA

73.3900

HBA / HBD

5 / 0

Rotatable bonds

Heavy atoms / rings

39 / 6

Activity summary

Kd unknown 1.30000000 nM
14 activity record(s) imported

InChIKey

SKDNDJWEBPQKCS-CLHVYKLBSA-N

SMILES

CO[C@H]1CC[C@H](n2c([C@@H]3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1

Aliases

BDBM50602864 (preferred) BDBM50602864 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
Q09472	EP300;P300 Histone acetyltransferase p300	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50602864	medium ; target=Histone acetyltransferase p300
Q92793	CREBBP;CBP CREB-binding protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50602864	medium ; target=CREB-binding protein
Q96SW2	CRBN;AD-006 Protein cereblon	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50602864	medium ; target=Protein cereblon

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50602864	Open	-	10.7270/Q2NV9PV1; 10.7270/Q2X3535D; 10.7270/Q2GB28RB; 10.7270/Q2GT5SRH; 10.7270/Q2SB4BCS; 10.7270/Q2VM4HXD; 10.7270/Q2VT1X5F PMID: 38829718; 39356741; 38604299; 38649304; 38530938; 38477974; 34962793

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CO[C@H]1CC[C@H](n2c([C@@H]3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB062511/BDB062511.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB062511/BDB062511.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB062511/BDB062511.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB062511/BDB062511.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB062511/BDB062511.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50602864	IC50	91 nM	High	DOI: 10.7270/Q2GT5SRH PMID: 38649304	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50602864	IC50	3 nM	Very high	DOI: 10.7270/Q2NV9PV1 PMID: 38829718	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50602864	IC50	2.1 nM	Very high	DOI: 10.7270/Q2VT1X5F PMID: 34962793	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50602864	Kd	1.3 nM	Very high	DOI: 10.7270/Q2VM4HXD PMID: 38477974	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50602864	Kd	1.3 nM	Very high	DOI: 10.7270/Q2SB4BCS PMID: 38530938	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50602864	Kd	1.7 nM	Very high	DOI: 10.7270/Q2GT5SRH PMID: 38649304	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50602864	Kd	14 nM	High	DOI: 10.7270/Q2VT1X5F PMID: 34962793	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50602864	IC50	64 nM	High	DOI: 10.7270/Q2GB28RB PMID: 38604299	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50602864	IC50	5 nM	Very high	DOI: 10.7270/Q2NV9PV1 PMID: 38829718	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50602864	IC50	4.5 nM	Very high	DOI: 10.7270/Q2X3535D PMID: 39356741	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50602864	Kd	1.7 nM	Very high	DOI: 10.7270/Q2VM4HXD PMID: 38477974	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50602864	Kd	1.3 nM	Very high	DOI: 10.7270/Q2GT5SRH PMID: 38649304	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50602864	Kd	1.7 nM	Very high	DOI: 10.7270/Q2SB4BCS PMID: 38530938	1
Protein cereblon Q96SW2 E3 ligase component	BindingDB:BDBM50602864	IC50	>100000 nM	Low	DOI: 10.7270/Q2NV9PV1 PMID: 38829718	1